ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate

C25H31N5O3 — CID 77137119

IUPACethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCCOC(=O)NC1(C)CCC(Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C
InChIInChI=1S/C25H31N5O3/c1-5-33-23(32)29-25(4)12-11-20(24(25,2)3)28-21-18(22(26)31)14-27-30-15-17(13-19(21)30)16-9-7-6-8-10-16/h6-10,13-15,20,28H,5,11-12H2,1-4H3,(H2,26,31)(H,29,32)
InChIKeyJDMIDQBGPRAWMG-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.21
Rot. Bonds6

About ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate

ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate (PubChem CID 77137119) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
PubChem CID77137119
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nameethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCCOC(=O)NC1(C)CCC(Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C
InChIInChI=1S/C25H31N5O3/c1-5-33-23(32)29-25(4)12-11-20(24(25,2)3)28-21-18(22(26)31)14-27-30-15-17(13-19(21)30)16-9-7-6-8-10-16/h6-10,13-15,20,28H,5,11-12H2,1-4H3,(H2,26,31)(H,29,32)
InChIKeyJDMIDQBGPRAWMG-UHFFFAOYSA-N
XLogP4.21
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 159344129
tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 86707723
benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 66547255
4-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
4-[[(1R,2R)-2-fluoro-2-methylcyclopentyl]amino]-6-(4-methyl-2-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123491050
6-(3,4-difluorophenyl)-4-[(2-fluoro-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468208
6-[3-(dimethylcarbamoyl)phenyl]-4-[(2-fluoro-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468108
ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 122500178
4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723918
[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
CID 122472785
4-[(2-fluoro-2-methylcyclopentyl)amino]-6-quinolin-6-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468139
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375813

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The IUPAC name of ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate (CID 77137119) is ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The canonical SMILES for ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate is CCOC(=O)NC1(C)CCC(Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C.
What is the InChIKey of ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The InChIKey is JDMIDQBGPRAWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-33-23(32)29-25(4)12-11-20(24(25,2)3)28-21-18(22(26)31)14-27-30-15-17(13-19(21)30)16-9-7-6-8-10-16/h6-10,13-15,20,28H,5,11-12H2,1-4H3,(H2,26,31)(H,29,32).
What are the key properties of ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate has a molecular weight of 449.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate is sourced from PubChem (CID 77137119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).